#------------------------------------------------------------------------------
#$Date: 2018-08-02 17:48:24 +0300 (Thu, 02 Aug 2018) $
#$Revision: 209364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/40/4024081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4024081
loop_
_publ_author_name
'Toshiaki Shimasaki'
'Shin-ichiro Kato'
'Teruo Shinmyozu'
_publ_contact_author_address
;
Institute for Materials Chemistry and Engineering (IMCE),
6-10-1 Higashi-ku, Fukuoka 812-8581, Japan
;
_publ_contact_author_email       shinmyo@ms.ifoc.kyushu-u.ac.jp
_publ_contact_author_fax         '+81 92 642 2735'
_publ_contact_author_name        'Prof Teruo Shinmyozu'
_publ_contact_author_phone       '+81 92 642 2716'
_publ_section_title
;
 Synthesis, Structural, Spectral, and Photoswitchable Properties of
 cis- and trans-2,2,2',2'-Tetramethyl-1,1'-indanylindanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6251
_journal_page_last               6254
_journal_paper_doi               10.1021/jo0701233
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C24 H28 '
_chemical_formula_sum            'C24 H28'
_chemical_formula_weight         316.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.6777(15)
_cell_angle_beta                 97.2329(19)
_cell_angle_gamma                102.8273(11)
_cell_formula_units_Z            4
_cell_length_a                   9.5186(3)
_cell_length_b                   12.2793(4)
_cell_length_c                   16.6625(7)
_cell_measurement_temperature    113(2)
_cell_volume                     1851.35(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16558
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9582
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0960P)²+0.1023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                6329
_reflns_number_total             8290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0701233si20070114_063230_5.cif
_cod_data_source_block           trans-8(CCDC:629939)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H28 '
_cod_database_code               4024081
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-02
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32492(15) 0.14527(11) 0.94831(8) 0.0211(3) Uani 1 1 d . . .
C2 C 0.39278(15) 0.27412(12) 0.97893(8) 0.0224(3) Uani 1 1 d . . .
C3 C 0.33972(16) 0.29295(12) 1.06348(8) 0.0251(3) Uani 1 1 d . . .
H1 H 0.4087 0.3569 1.1025 0.030 Uiso 1 1 calc R . .
H2 H 0.2416 0.3085 1.0570 0.030 Uiso 1 1 calc R . .
C4 C 0.34491(15) 0.16094(13) 1.17183(9) 0.0260(3) Uani 1 1 d . . .
H3 H 0.3503 0.2202 1.2168 0.031 Uiso 1 1 calc R . .
C5 C 0.34628(15) 0.05187(13) 1.18563(9) 0.0273(3) Uani 1 1 d . . .
C6 C 0.34244(16) -0.03234(13) 1.11845(9) 0.0279(3) Uani 1 1 d . . .
H4 H 0.3462 -0.1063 1.1275 0.033 Uiso 1 1 calc R . .
C7 C 0.33333(15) -0.01091(12) 1.03879(9) 0.0249(3) Uani 1 1 d . . .
H5 H 0.3323 -0.0693 0.9941 0.030 Uiso 1 1 calc R . .
C8 C 0.32562(14) 0.09711(12) 1.02471(8) 0.0216(3) Uani 1 1 d . . .
C9 C 0.33565(15) 0.18243(12) 1.09245(8) 0.0232(3) Uani 1 1 d . . .
C10 C 0.34403(17) 0.35617(12) 0.92753(9) 0.0280(3) Uani 1 1 d . . .
H6 H 0.3628 0.4316 0.9620 0.042 Uiso 1 1 calc R . .
H7 H 0.2393 0.3286 0.9060 0.042 Uiso 1 1 calc R . .
H8 H 0.3987 0.3610 0.8816 0.042 Uiso 1 1 calc R . .
C11 C 0.56012(15) 0.29814(12) 0.99562(9) 0.0256(3) Uani 1 1 d . . .
H9 H 0.5959 0.2806 0.9437 0.038 Uiso 1 1 calc R . .
H10 H 0.5898 0.2507 1.0337 0.038 Uiso 1 1 calc R . .
H11 H 0.6015 0.3785 1.0201 0.038 Uiso 1 1 calc R . .
C12 C 0.35544(18) 0.02532(15) 1.27228(9) 0.0355(4) Uani 1 1 d . . .
H12 H 0.3517 0.0925 1.3112 0.053 Uiso 1 1 calc R . .
H13 H 0.4474 0.0043 1.2873 0.053 Uiso 1 1 calc R . .
H14 H 0.2731 -0.0379 1.2740 0.053 Uiso 1 1 calc R . .
C13 C 0.26863(15) 0.09013(11) 0.87011(8) 0.0213(3) Uani 1 1 d . . .
C14 C 0.15830(15) -0.02738(12) 0.84175(8) 0.0234(3) Uani 1 1 d . . .
C15 C 0.06760(16) -0.00892(13) 0.76247(9) 0.0267(3) Uani 1 1 d . . .
H15 H 0.0313 -0.0809 0.7220 0.032 Uiso 1 1 calc R . .
H16 H -0.0167 0.0212 0.7757 0.032 Uiso 1 1 calc R . .
C16 C 0.17069(17) 0.09677(13) 0.65026(9) 0.0274(3) Uani 1 1 d . . .
H17 H 0.0894 0.0583 0.6089 0.033 Uiso 1 1 calc R . .
C17 C 0.28661(17) 0.17402(13) 0.63072(9) 0.0289(3) Uani 1 1 d . . .
C18 C 0.40537(17) 0.22753(13) 0.69279(9) 0.0293(3) Uani 1 1 d . . .
H18 H 0.4860 0.2792 0.6800 0.035 Uiso 1 1 calc R . .
C19 C 0.40872(16) 0.20722(12) 0.77273(9) 0.0260(3) Uani 1 1 d . . .
H19 H 0.4917 0.2434 0.8136 0.031 Uiso 1 1 calc R . .
C20 C 0.28980(15) 0.13351(12) 0.79280(8) 0.0225(3) Uani 1 1 d . . .
C21 C 0.17370(16) 0.07590(12) 0.72987(9) 0.0246(3) Uani 1 1 d . . .
C22 C 0.05325(16) -0.06568(13) 0.89965(9) 0.0297(3) Uani 1 1 d . . .
H20 H -0.0258 -0.1300 0.8698 0.045 Uiso 1 1 calc R . .
H21 H 0.0121 -0.0027 0.9205 0.045 Uiso 1 1 calc R . .
H22 H 0.1059 -0.0890 0.9459 0.045 Uiso 1 1 calc R . .
C23 C 0.23906(17) -0.11911(12) 0.81545(9) 0.0279(3) Uani 1 1 d . . .
H23 H 0.3046 -0.1273 0.8632 0.042 Uiso 1 1 calc R . .
H24 H 0.2962 -0.0967 0.7730 0.042 Uiso 1 1 calc R . .
H25 H 0.1678 -0.1917 0.7934 0.042 Uiso 1 1 calc R . .
C24 C 0.28830(19) 0.19588(15) 0.54230(10) 0.0361(4) Uani 1 1 d . . .
H26 H 0.3772 0.2533 0.5408 0.054 Uiso 1 1 calc R . .
H27 H 0.2024 0.2231 0.5243 0.054 Uiso 1 1 calc R . .
H28 H 0.2863 0.1251 0.5055 0.054 Uiso 1 1 calc R . .
C25 C 0.78762(14) 0.40650(12) 0.62840(8) 0.0208(3) Uani 1 1 d . . .
C26 C 0.75708(15) 0.52427(12) 0.65658(8) 0.0221(3) Uani 1 1 d . . .
C27 C 0.70213(16) 0.50972(13) 0.73928(8) 0.0257(3) Uani 1 1 d . . .
H29 H 0.7275 0.5832 0.7782 0.031 Uiso 1 1 calc R . .
H30 H 0.5949 0.4787 0.7302 0.031 Uiso 1 1 calc R . .
C28 C 0.81262(16) 0.41300(13) 0.85149(8) 0.0260(3) Uani 1 1 d . . .
H31 H 0.7784 0.4550 0.8943 0.031 Uiso 1 1 calc R . .
C29 C 0.89555(16) 0.33657(13) 0.86986(9) 0.0281(3) Uani 1 1 d . . .
C30 C 0.94470(16) 0.27765(13) 0.80535(9) 0.0279(3) Uani 1 1 d . . .
H32 H 1.0018 0.2258 0.8169 0.033 Uiso 1 1 calc R . .
C31 C 0.91277(16) 0.29238(12) 0.72474(8) 0.0250(3) Uani 1 1 d . . .
H33 H 0.9496 0.2521 0.6823 0.030 Uiso 1 1 calc R . .
C32 C 0.82656(15) 0.36643(12) 0.70602(8) 0.0219(3) Uani 1 1 d . . .
C33 C 0.78033(15) 0.42758(12) 0.77134(8) 0.0235(3) Uani 1 1 d . . .
C34 C 0.90015(16) 0.61845(12) 0.67754(8) 0.0261(3) Uani 1 1 d . . .
H34 H 0.9469 0.6219 0.6285 0.039 Uiso 1 1 calc R . .
H35 H 0.9661 0.6017 0.7215 0.039 Uiso 1 1 calc R . .
H36 H 0.8785 0.6917 0.6959 0.039 Uiso 1 1 calc R . .
C35 C 0.63994(17) 0.55780(13) 0.60095(9) 0.0281(3) Uani 1 1 d . . .
H37 H 0.6110 0.6218 0.6313 0.042 Uiso 1 1 calc R . .
H38 H 0.5547 0.4930 0.5833 0.042 Uiso 1 1 calc R . .
H39 H 0.6789 0.5801 0.5525 0.042 Uiso 1 1 calc R . .
C36 C 0.93668(18) 0.32123(15) 0.95897(10) 0.0370(4) Uani 1 1 d . . .
H40 H 1.0203 0.3831 0.9871 0.056 Uiso 1 1 calc R . .
H41 H 0.9626 0.2483 0.9587 0.056 Uiso 1 1 calc R . .
H42 H 0.8534 0.3225 0.9879 0.056 Uiso 1 1 calc R . .
C37 C 0.77314(14) 0.35048(12) 0.54979(8) 0.0209(3) Uani 1 1 d . . .
C38 C 0.75426(15) 0.22137(12) 0.51906(8) 0.0234(3) Uani 1 1 d . . .
C39 C 0.65220(16) 0.20118(12) 0.43466(8) 0.0263(3) Uani 1 1 d . . .
H43 H 0.6695 0.1383 0.3955 0.032 Uiso 1 1 calc R . .
H44 H 0.5482 0.1831 0.4414 0.032 Uiso 1 1 calc R . .
C40 C 0.67716(15) 0.33350(13) 0.32647(8) 0.0260(3) Uani 1 1 d . . .
H45 H 0.6279 0.2740 0.2818 0.031 Uiso 1 1 calc R . .
C41 C 0.73249(16) 0.44204(14) 0.31196(8) 0.0273(3) Uani 1 1 d . . .
C42 C 0.80632(16) 0.52743(13) 0.37886(9) 0.0273(3) Uani 1 1 d . . .
H46 H 0.8464 0.6015 0.3694 0.033 Uiso 1 1 calc R . .
C43 C 0.82250(15) 0.50657(12) 0.45858(8) 0.0240(3) Uani 1 1 d . . .
H47 H 0.8741 0.5656 0.5030 0.029 Uiso 1 1 calc R . .
C44 C 0.76249(15) 0.39830(12) 0.47332(8) 0.0223(3) Uani 1 1 d . . .
C45 C 0.69364(15) 0.31177(12) 0.40584(8) 0.0234(3) Uani 1 1 d . . .
C46 C 0.68317(18) 0.13903(13) 0.57066(9) 0.0301(3) Uani 1 1 d . . .
H48 H 0.6488 0.0626 0.5370 0.045 Uiso 1 1 calc R . .
H49 H 0.6002 0.1637 0.5901 0.045 Uiso 1 1 calc R . .
H50 H 0.7548 0.1379 0.6180 0.045 Uiso 1 1 calc R . .
C47 C 0.89987(17) 0.19722(13) 0.50172(9) 0.0286(3) Uani 1 1 d . . .
H51 H 0.9706 0.2181 0.5530 0.043 Uiso 1 1 calc R . .
H52 H 0.9372 0.2419 0.4615 0.043 Uiso 1 1 calc R . .
H53 H 0.8849 0.1161 0.4796 0.043 Uiso 1 1 calc R . .
C48 C 0.71992(18) 0.46675(15) 0.22438(9) 0.0344(4) Uani 1 1 d . . .
H54 H 0.6802 0.3954 0.1849 0.052 Uiso 1 1 calc R . .
H55 H 0.8168 0.5032 0.2140 0.052 Uiso 1 1 calc R . .
H56 H 0.6547 0.5175 0.2181 0.052 Uiso 1 1 calc R . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 C1 C8 127.72(13) . . ?
C13 C1 C2 127.99(12) . . ?
C8 C1 C2 104.15(11) . . ?
C10 C2 C11 110.53(12) . . ?
C10 C2 C1 117.76(11) . . ?
C11 C2 C1 110.21(11) . . ?
C10 C2 C3 108.60(11) . . ?
C11 C2 C3 107.79(11) . . ?
C1 C2 C3 101.15(11) . . ?
C9 C3 C2 103.46(11) . . ?
C9 C3 H1 111.1 . . ?
C2 C3 H1 111.1 . . ?
C9 C3 H2 111.1 . . ?
C2 C3 H2 111.1 . . ?
H1 C3 H2 109.0 . . ?
C9 C4 C5 119.74(13) . . ?
C9 C4 H3 120.1 . . ?
C5 C4 H3 120.1 . . ?
C6 C5 C4 118.59(13) . . ?
C6 C5 C12 120.40(14) . . ?
C4 C5 C12 120.99(14) . . ?
C7 C6 C5 121.73(13) . . ?
C7 C6 H4 119.1 . . ?
C5 C6 H4 119.1 . . ?
C6 C7 C8 119.57(13) . . ?
C6 C7 H5 120.2 . . ?
C8 C7 H5 120.2 . . ?
C9 C8 C7 118.49(12) . . ?
C9 C8 C1 110.11(12) . . ?
C7 C8 C1 131.00(12) . . ?
C4 C9 C8 121.76(13) . . ?
C4 C9 C3 129.05(13) . . ?
C8 C9 C3 109.16(12) . . ?
C2 C10 H6 109.5 . . ?
C2 C10 H7 109.5 . . ?
H6 C10 H7 109.5 . . ?
C2 C10 H8 109.5 . . ?
H6 C10 H8 109.5 . . ?
H7 C10 H8 109.5 . . ?
C2 C11 H9 109.5 . . ?
C2 C11 H10 109.5 . . ?
H9 C11 H10 109.5 . . ?
C2 C11 H11 109.5 . . ?
H9 C11 H11 109.5 . . ?
H10 C11 H11 109.5 . . ?
C5 C12 H12 109.5 . . ?
C5 C12 H13 109.5 . . ?
H12 C12 H13 109.5 . . ?
C5 C12 H14 109.5 . . ?
H12 C12 H14 109.5 . . ?
H13 C12 H14 109.5 . . ?
C1 C13 C20 127.33(13) . . ?
C1 C13 C14 127.82(13) . . ?
C20 C13 C14 104.67(11) . . ?
C22 C14 C23 111.16(12) . . ?
C22 C14 C13 117.39(12) . . ?
C23 C14 C13 110.10(11) . . ?
C22 C14 C15 108.29(12) . . ?
C23 C14 C15 107.54(11) . . ?
C13 C14 C15 101.52(11) . . ?
C21 C15 C14 104.02(11) . . ?
C21 C15 H15 111.0 . . ?
C14 C15 H15 111.0 . . ?
C21 C15 H16 111.0 . . ?
C14 C15 H16 111.0 . . ?
H15 C15 H16 109.0 . . ?
C21 C16 C17 120.20(13) . . ?
C21 C16 H17 119.9 . . ?
C17 C16 H17 119.9 . . ?
C16 C17 C18 118.28(13) . . ?
C16 C17 C24 121.25(14) . . ?
C18 C17 C24 120.40(14) . . ?
C19 C18 C17 121.74(14) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 119.76(13) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 118.48(13) . . ?
C19 C20 C13 131.08(13) . . ?
C21 C20 C13 109.89(12) . . ?
C16 C21 C20 121.37(14) . . ?
C16 C21 C15 128.91(13) . . ?
C20 C21 C15 109.65(12) . . ?
C14 C22 H20 109.5 . . ?
C14 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C14 C22 H22 109.5 . . ?
H20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C14 C23 H23 109.5 . . ?
C14 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C14 C23 H25 109.5 . . ?
H23 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
C17 C24 H26 109.5 . . ?
C17 C24 H27 109.5 . . ?
H26 C24 H27 109.5 . . ?
C17 C24 H28 109.5 . . ?
H26 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C37 C25 C32 128.07(13) . . ?
C37 C25 C26 127.14(12) . . ?
C32 C25 C26 104.69(10) . . ?
C35 C26 C34 111.35(12) . . ?
C35 C26 C25 116.93(11) . . ?
C34 C26 C25 110.86(11) . . ?
C35 C26 C27 108.21(11) . . ?
C34 C26 C27 106.83(11) . . ?
C25 C26 C27 101.72(11) . . ?
C33 C27 C26 104.12(11) . . ?
C33 C27 H29 110.9 . . ?
C26 C27 H29 110.9 . . ?
C33 C27 H30 110.9 . . ?
C26 C27 H30 110.9 . . ?
H29 C27 H30 109.0 . . ?
C33 C28 C29 120.13(13) . . ?
C33 C28 H31 119.9 . . ?
C29 C28 H31 119.9 . . ?
C30 C29 C28 118.00(13) . . ?
C30 C29 C36 120.81(14) . . ?
C28 C29 C36 121.15(14) . . ?
C31 C30 C29 122.00(13) . . ?
C31 C30 H32 119.0 . . ?
C29 C30 H32 119.0 . . ?
C30 C31 C32 120.02(13) . . ?
C30 C31 H33 120.0 . . ?
C32 C31 H33 120.0 . . ?
C31 C32 C33 117.76(12) . . ?
C31 C32 C25 131.43(12) . . ?
C33 C32 C25 110.27(12) . . ?
C28 C33 C32 122.03(13) . . ?
C28 C33 C27 128.64(13) . . ?
C32 C33 C27 109.25(11) . . ?
C26 C34 H34 109.5 . . ?
C26 C34 H35 109.5 . . ?
H34 C34 H35 109.5 . . ?
C26 C34 H36 109.5 . . ?
H34 C34 H36 109.5 . . ?
H35 C34 H36 109.5 . . ?
C26 C35 H37 109.5 . . ?
C26 C35 H38 109.5 . . ?
H37 C35 H38 109.5 . . ?
C26 C35 H39 109.5 . . ?
H37 C35 H39 109.5 . . ?
H38 C35 H39 109.5 . . ?
C29 C36 H40 109.5 . . ?
C29 C36 H41 109.5 . . ?
H40 C36 H41 109.5 . . ?
C29 C36 H42 109.5 . . ?
H40 C36 H42 109.5 . . ?
H41 C36 H42 109.5 . . ?
C25 C37 C44 127.48(13) . . ?
C25 C37 C38 128.17(12) . . ?
C44 C37 C38 104.26(11) . . ?
C46 C38 C47 110.02(12) . . ?
C46 C38 C37 117.92(12) . . ?
C47 C38 C37 110.55(12) . . ?
C46 C38 C39 108.49(12) . . ?
C47 C38 C39 107.50(11) . . ?
C37 C38 C39 101.59(11) . . ?
C45 C39 C38 103.69(11) . . ?
C45 C39 H43 111.0 . . ?
C38 C39 H43 111.0 . . ?
C45 C39 H44 111.0 . . ?
C38 C39 H44 111.0 . . ?
H43 C39 H44 109.0 . . ?
C45 C40 C41 120.16(13) . . ?
C45 C40 H45 119.9 . . ?
C41 C40 H45 119.9 . . ?
C40 C41 C42 118.55(13) . . ?
C40 C41 C48 120.90(13) . . ?
C42 C41 C48 120.48(14) . . ?
C43 C42 C41 121.65(14) . . ?
C43 C42 H46 119.2 . . ?
C41 C42 H46 119.2 . . ?
C42 C43 C44 119.67(13) . . ?
C42 C43 H47 120.2 . . ?
C44 C43 H47 120.2 . . ?
C43 C44 C45 118.53(12) . . ?
C43 C44 C37 130.94(12) . . ?
C45 C44 C37 110.04(12) . . ?
C40 C45 C44 121.33(13) . . ?
C40 C45 C39 129.09(13) . . ?
C44 C45 C39 109.53(12) . . ?
C38 C46 H48 109.5 . . ?
C38 C46 H49 109.5 . . ?
H48 C46 H49 109.5 . . ?
C38 C46 H50 109.5 . . ?
H48 C46 H50 109.5 . . ?
H49 C46 H50 109.5 . . ?
C38 C47 H51 109.5 . . ?
C38 C47 H52 109.5 . . ?
H51 C47 H52 109.5 . . ?
C38 C47 H53 109.5 . . ?
H51 C47 H53 109.5 . . ?
H52 C47 H53 109.5 . . ?
C41 C48 H54 109.5 . . ?
C41 C48 H55 109.5 . . ?
H54 C48 H55 109.5 . . ?
C41 C48 H56 109.5 . . ?
H54 C48 H56 109.5 . . ?
H55 C48 H56 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C13 1.3565(19) . ?
C1 C8 1.4824(18) . ?
C1 C2 1.5493(19) . ?
C2 C10 1.5272(19) . ?
C2 C11 1.5350(19) . ?
C2 C3 1.5576(19) . ?
C3 C9 1.502(2) . ?
C3 H1 0.9900 . ?
C3 H2 0.9900 . ?
C4 C9 1.3832(19) . ?
C4 C5 1.395(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.395(2) . ?
C5 C12 1.524(2) . ?
C6 C7 1.3874(19) . ?
C6 H4 0.9500 . ?
C7 C8 1.3973(19) . ?
C7 H5 0.9500 . ?
C8 C9 1.3973(18) . ?
C10 H6 0.9800 . ?
C10 H7 0.9800 . ?
C10 H8 0.9800 . ?
C11 H9 0.9800 . ?
C11 H10 0.9800 . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C12 H13 0.9800 . ?
C12 H14 0.9800 . ?
C13 C20 1.4862(19) . ?
C13 C14 1.5507(19) . ?
C14 C22 1.524(2) . ?
C14 C23 1.5401(19) . ?
C14 C15 1.5595(19) . ?
C15 C21 1.497(2) . ?
C15 H15 0.9900 . ?
C15 H16 0.9900 . ?
C16 C21 1.387(2) . ?
C16 C17 1.394(2) . ?
C16 H17 0.9500 . ?
C17 C18 1.396(2) . ?
C17 C24 1.538(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3995(19) . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C24 H26 0.9800 . ?
C24 H27 0.9800 . ?
C24 H28 0.9800 . ?
C25 C37 1.3595(18) . ?
C25 C32 1.4847(18) . ?
C25 C26 1.5532(19) . ?
C26 C35 1.5266(19) . ?
C26 C34 1.540(2) . ?
C26 C27 1.5553(18) . ?
C27 C33 1.5009(19) . ?
C27 H29 0.9900 . ?
C27 H30 0.9900 . ?
C28 C33 1.3796(19) . ?
C28 C29 1.397(2) . ?
C28 H31 0.9500 . ?
C29 C30 1.393(2) . ?
C29 C36 1.537(2) . ?
C30 C31 1.3872(19) . ?
C30 H32 0.9500 . ?
C31 C32 1.3965(19) . ?
C31 H33 0.9500 . ?
C32 C33 1.4010(19) . ?
C34 H34 0.9800 . ?
C34 H35 0.9800 . ?
C34 H36 0.9800 . ?
C35 H37 0.9800 . ?
C35 H38 0.9800 . ?
C35 H39 0.9800 . ?
C36 H40 0.9800 . ?
C36 H41 0.9800 . ?
C36 H42 0.9800 . ?
C37 C44 1.4826(18) . ?
C37 C38 1.5535(19) . ?
C38 C46 1.525(2) . ?
C38 C47 1.5329(19) . ?
C38 C39 1.5577(19) . ?
C39 C45 1.496(2) . ?
C39 H43 0.9900 . ?
C39 H44 0.9900 . ?
C40 C45 1.3848(19) . ?
C40 C41 1.389(2) . ?
C40 H45 0.9500 . ?
C41 C42 1.400(2) . ?
C41 C48 1.5304(19) . ?
C42 C43 1.3866(19) . ?
C42 H46 0.9500 . ?
C43 C44 1.397(2) . ?
C43 H47 0.9500 . ?
C44 C45 1.4027(19) . ?
C46 H48 0.9800 . ?
C46 H49 0.9800 . ?
C46 H50 0.9800 . ?
C47 H51 0.9800 . ?
C47 H52 0.9800 . ?
C47 H53 0.9800 . ?
C48 H54 0.9800 . ?
C48 H55 0.9800 . ?
C48 H56 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C10 25.6(2) . . . . ?
C8 C1 C2 C10 -150.40(12) . . . . ?
C13 C1 C2 C11 -102.43(16) . . . . ?
C8 C1 C2 C11 81.57(13) . . . . ?
C13 C1 C2 C3 143.71(14) . . . . ?
C8 C1 C2 C3 -32.29(12) . . . . ?
C10 C2 C3 C9 157.18(12) . . . . ?
C11 C2 C3 C9 -83.04(13) . . . . ?
C1 C2 C3 C9 32.62(13) . . . . ?
C9 C4 C5 C6 1.8(2) . . . . ?
C9 C4 C5 C12 -179.62(13) . . . . ?
C4 C5 C6 C7 -1.8(2) . . . . ?
C12 C5 C6 C7 179.65(13) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6 C7 C8 C9 3.6(2) . . . . ?
C6 C7 C8 C1 175.48(13) . . . . ?
C13 C1 C8 C9 -155.44(14) . . . . ?
C2 C1 C8 C9 20.57(14) . . . . ?
C13 C1 C8 C7 32.1(2) . . . . ?
C2 C1 C8 C7 -151.88(15) . . . . ?
C5 C4 C9 C8 0.8(2) . . . . ?
C5 C4 C9 C3 -176.72(14) . . . . ?
C7 C8 C9 C4 -3.6(2) . . . . ?
C1 C8 C9 C4 -177.08(12) . . . . ?
C7 C8 C9 C3 174.45(13) . . . . ?
C1 C8 C9 C3 0.92(16) . . . . ?
C2 C3 C9 C4 155.97(14) . . . . ?
C2 C3 C9 C8 -21.85(15) . . . . ?
C8 C1 C13 C20 -168.79(13) . . . . ?
C2 C1 C13 C20 16.1(2) . . . . ?
C8 C1 C13 C14 16.8(2) . . . . ?
C2 C1 C13 C14 -158.33(13) . . . . ?
C1 C13 C14 C22 27.6(2) . . . . ?
C20 C13 C14 C22 -147.85(12) . . . . ?
C1 C13 C14 C23 -100.92(16) . . . . ?
C20 C13 C14 C23 83.64(13) . . . . ?
C1 C13 C14 C15 145.37(14) . . . . ?
C20 C13 C14 C15 -30.06(13) . . . . ?
C22 C14 C15 C21 154.34(12) . . . . ?
C23 C14 C15 C21 -85.45(13) . . . . ?
C13 C14 C15 C21 30.16(13) . . . . ?
C21 C16 C17 C18 1.0(2) . . . . ?
C21 C16 C17 C24 178.01(13) . . . . ?
C16 C17 C18 C19 -1.3(2) . . . . ?
C24 C17 C18 C19 -178.28(13) . . . . ?
C17 C18 C19 C20 -1.4(2) . . . . ?
C18 C19 C20 C21 4.2(2) . . . . ?
C18 C19 C20 C13 174.73(13) . . . . ?
C1 C13 C20 C19 32.8(2) . . . . ?
C14 C13 C20 C19 -151.71(14) . . . . ?
C1 C13 C20 C21 -156.05(13) . . . . ?
C14 C13 C20 C21 19.42(14) . . . . ?
C17 C16 C21 C20 1.9(2) . . . . ?
C17 C16 C21 C15 -174.97(14) . . . . ?
C19 C20 C21 C16 -4.5(2) . . . . ?
C13 C20 C21 C16 -176.92(12) . . . . ?
C19 C20 C21 C15 172.88(12) . . . . ?
C13 C20 C21 C15 0.48(15) . . . . ?
C14 C15 C21 C16 157.15(14) . . . . ?
C14 C15 C21 C20 -20.00(15) . . . . ?
C37 C25 C26 C35 29.8(2) . . . . ?
C32 C25 C26 C35 -146.72(12) . . . . ?
C37 C25 C26 C34 -99.28(16) . . . . ?
C32 C25 C26 C34 84.18(13) . . . . ?
C37 C25 C26 C27 147.42(14) . . . . ?
C32 C25 C26 C27 -29.12(13) . . . . ?
C35 C26 C27 C33 153.92(12) . . . . ?
C34 C26 C27 C33 -86.09(13) . . . . ?
C25 C26 C27 C33 30.19(14) . . . . ?
C33 C28 C29 C30 0.6(2) . . . . ?
C33 C28 C29 C36 178.27(13) . . . . ?
C28 C29 C30 C31 -0.5(2) . . . . ?
C36 C29 C30 C31 -178.09(13) . . . . ?
C29 C30 C31 C32 -1.3(2) . . . . ?
C30 C31 C32 C33 2.7(2) . . . . ?
C30 C31 C32 C25 173.29(14) . . . . ?
C37 C25 C32 C31 30.1(2) . . . . ?
C26 C25 C32 C31 -153.36(15) . . . . ?
C37 C25 C32 C33 -158.77(14) . . . . ?
C26 C25 C32 C33 17.73(15) . . . . ?
C29 C28 C33 C32 0.9(2) . . . . ?
C29 C28 C33 C27 -175.68(15) . . . . ?
C31 C32 C33 C28 -2.6(2) . . . . ?
C25 C32 C33 C28 -175.06(12) . . . . ?
C31 C32 C33 C27 174.58(12) . . . . ?
C25 C32 C33 C27 2.12(16) . . . . ?
C26 C27 C33 C28 155.93(14) . . . . ?
C26 C27 C33 C32 -21.01(16) . . . . ?
C32 C25 C37 C44 -167.19(13) . . . . ?
C26 C25 C37 C44 17.1(2) . . . . ?
C32 C25 C37 C38 17.0(2) . . . . ?
C26 C25 C37 C38 -158.74(13) . . . . ?
C25 C37 C38 C46 27.4(2) . . . . ?
C44 C37 C38 C46 -149.19(12) . . . . ?
C25 C37 C38 C47 -100.39(16) . . . . ?
C44 C37 C38 C47 83.05(13) . . . . ?
C25 C37 C38 C39 145.74(14) . . . . ?
C44 C37 C38 C39 -30.82(13) . . . . ?
C46 C38 C39 C45 156.18(12) . . . . ?
C47 C38 C39 C45 -84.88(13) . . . . ?
C37 C38 C39 C45 31.25(13) . . . . ?
C45 C40 C41 C42 0.9(2) . . . . ?
C45 C40 C41 C48 177.90(13) . . . . ?
C40 C41 C42 C43 -1.3(2) . . . . ?
C48 C41 C42 C43 -178.34(13) . . . . ?
C41 C42 C43 C44 -0.8(2) . . . . ?
C42 C43 C44 C45 3.3(2) . . . . ?
C42 C43 C44 C37 174.41(13) . . . . ?
C25 C37 C44 C43 31.2(2) . . . . ?
C38 C37 C44 C43 -152.19(14) . . . . ?
C25 C37 C44 C45 -157.08(14) . . . . ?
C38 C37 C44 C45 19.51(14) . . . . ?
C41 C40 C45 C44 1.7(2) . . . . ?
C41 C40 C45 C39 -175.49(14) . . . . ?
C43 C44 C45 C40 -3.8(2) . . . . ?
C37 C44 C45 C40 -176.63(12) . . . . ?
C43 C44 C45 C39 173.90(12) . . . . ?
C37 C44 C45 C39 1.03(15) . . . . ?
C38 C39 C45 C40 156.40(14) . . . . ?
C38 C39 C45 C44 -21.01(14) . . . . ?
